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Compound Detail

CHEMBL51660

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N[C@@H](CC(C(=O)O)=C1CCCC1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51660
Phase Preclinical
Structure Type MOL
InChI Key PJQRHOIDKSEWFE-QMMMGPOBSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

213.2
MW (Da)
0.74
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H15NO4
MW 213.23
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 1.01

Activity Summary

Ki 6 meas. best 7.49
EC50 2 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL1918
 Ki 7.49 7.49 32.6 1
Glutamate receptor 4
CHEMBL3190
 Ki 6.27 6.27 533.0 1
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 EC50 5.98 5.98 1050.0 1
Glutamate receptor 1
CHEMBL2009
 Ki 5.96 5.96 1100.0 1
Glutamate receptor 2
CHEMBL4016
 Ki 5.43 5.43 3680.0 1
Glutamate receptor ionotropic, kainate 3
CHEMBL3684
 Ki 5.24 5.24 5730.0 1
Glutamate receptor ionotropic, kainate 1
CHEMBL1918
 EC50 5.21 5.21 6200.0 1
Glutamate receptor ionotropic, kainate 5
CHEMBL2675
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 32.6 nM 7.49 Binding affinity of compound was determined against Ionotropic glutamate recepto... 10969973
Glutamate receptor 4 Ki = 533.0 nM 6.27 Binding affinity of compound was determined against Ionotropic glutamate recepto... 10969973
Glutamate receptor ionotropic, kainate 1 EC50 = 1050.0 nM 5.98 Compound was tested for agonistic activity on rat dorsal root ganglion neurons (... 10969973
Glutamate receptor 1 Ki = 1100.0 nM 5.96 Binding affinity of compound was determined against Ionotropic glutamate recepto... 10969973
Glutamate receptor 2 Ki = 3680.0 nM 5.43 Binding affinity of compound was determined against Ionotropic glutamate recepto... 10969973
Glutamate receptor ionotropic, kainate 3 Ki = 5730.0 nM 5.24 Binding affinity of compound was determined against Ionotropic glutamate recepto... 10969973
Glutamate receptor ionotropic, kainate 1 EC50 = 6200.0 nM 5.21 Compound was tested for agonistic activity at Glutamate receptor 5 using HEK293 ... 10969973
Glutamate receptor ionotropic, kainate 5 Ki = 10000.0 nM 5.0 Binding affinity of compound was determined against Glutamate receptor (KA2) usi... 10969973

Literature References

PubMed DOI Target Context # Activities
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor ionotropic, kainate 1 5
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor ionotropic, kainate 2 3
10969973 10.1016/s0960-894x(00)00346-2 Unchecked 1
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor 1 1
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor 2 1
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor 4 1
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor ionotropic, kainate 5 1
10969973 10.1016/s0960-894x(00)00346-2 Glutamate receptor ionotropic, kainate 3 1

Data from ChEMBL 36 via Core Engine